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3-(2-amino-4-methyl-6-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}pyrimidin-5-yl)propanoic acid

ChemBase ID: 510106
Molecular Formular: C13H18N6O2
Molecular Mass: 290.32102
Monoisotopic Mass: 290.14912385
SMILES and InChIs

SMILES:
n1c(c(c(nc1N)C)CCC(=O)O)NCc1nc[nH]c1C
Canonical SMILES:
OC(=O)CCc1c(NCc2nc[nH]c2C)nc(nc1C)N
InChI:
InChI=1S/C13H18N6O2/c1-7-9(3-4-11(20)21)12(19-13(14)18-7)15-5-10-8(2)16-6-17-10/h6H,3-5H2,1-2H3,(H,16,17)(H,20,21)(H3,14,15,18,19)
InChIKey:
AAAQRFKQPWQDHE-UHFFFAOYSA-N

Cite this record

CBID:510106 http://www.chembase.cn/molecule-510106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-amino-4-methyl-6-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}pyrimidin-5-yl)propanoic acid
IUPAC Traditional name
3-(2-amino-4-methyl-6-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}pyrimidin-5-yl)propanoic acid
Synonyms
3-(2-amino-4-methyl-6-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}pyrimidin-5-yl)propanoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 3.6413841  H Acceptors
H Donor LogD (pH = 5.5) -2.8895748 
LogD (pH = 7.4) -2.0988798  Log P -2.1418939 
Molar Refractivity 80.571 cm3 Polarizability 28.701517 Å3
Polar Surface Area 129.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.35  LOG S -1.24 
Polar Surface Area 129.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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